REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b56_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.013 174.990 0.038 0.000 1.270 10 C CA 0.000 59.041 59.018 0.038 0.000 1.963 10 C CB 0.000 27.780 27.740 0.066 0.000 2.134 11 P HA 0.120 nan 4.420 nan 0.000 0.241 11 P C -0.091 177.232 177.300 0.039 0.000 1.191 11 P CA 0.478 63.650 63.100 0.120 0.000 0.771 11 P CB 0.661 32.542 31.700 0.302 0.000 0.929 12 L N 0.084 121.208 121.223 -0.163 0.000 2.439 12 L HA 0.594 4.942 4.340 0.012 0.000 0.270 12 L C -1.081 175.695 176.870 -0.157 0.000 0.972 12 L CA -0.697 54.008 54.840 -0.224 0.000 0.836 12 L CB 2.067 43.768 42.059 -0.597 0.000 1.255 12 L HN -0.228 nan 8.230 nan 0.000 0.404 13 M N 5.303 124.829 119.600 -0.122 0.000 2.464 13 M HA 0.644 5.131 4.480 0.012 0.000 0.308 13 M C -1.894 174.301 176.300 -0.176 0.000 1.127 13 M CA -0.621 54.557 55.300 -0.203 0.000 0.913 13 M CB 2.249 34.704 32.600 -0.241 0.000 1.689 13 M HN 0.375 nan 8.290 nan 0.000 0.445 14 V N 4.173 123.960 119.914 -0.212 0.000 2.540 14 V HA 0.556 4.683 4.120 0.012 0.000 0.302 14 V C -0.627 175.362 176.094 -0.175 0.000 1.035 14 V CA -0.813 61.393 62.300 -0.157 0.000 0.873 14 V CB 2.053 33.800 31.823 -0.128 0.000 0.992 14 V HN 0.846 nan 8.190 nan 0.000 0.428 15 K N 3.395 123.714 120.400 -0.135 0.000 2.397 15 K HA 0.828 5.156 4.320 0.012 0.000 0.253 15 K C -1.849 174.684 176.600 -0.110 0.000 0.932 15 K CA -0.480 55.735 56.287 -0.119 0.000 0.795 15 K CB 2.195 34.639 32.500 -0.092 0.000 1.159 15 K HN 0.487 nan 8.250 nan 0.000 0.424 16 V N 5.332 125.170 119.914 -0.127 0.000 2.638 16 V HA 0.489 4.616 4.120 0.012 0.000 0.306 16 V C -0.660 175.346 176.094 -0.147 0.000 1.052 16 V CA -0.904 61.302 62.300 -0.158 0.000 0.885 16 V CB 1.580 33.256 31.823 -0.246 0.000 0.999 16 V HN 0.713 nan 8.190 nan 0.000 0.424 17 L N 2.888 124.044 121.223 -0.111 0.000 2.341 17 L HA 0.669 5.016 4.340 0.012 0.000 0.267 17 L C -0.788 176.050 176.870 -0.053 0.000 1.009 17 L CA -0.577 54.224 54.840 -0.065 0.000 0.819 17 L CB 2.272 44.323 42.059 -0.013 0.000 1.323 17 L HN 0.587 nan 8.230 nan 0.000 0.425 18 D N 1.021 121.422 120.400 0.001 0.000 2.349 18 D HA 0.366 5.013 4.640 0.012 0.000 0.232 18 D C 0.253 176.656 176.300 0.172 0.000 1.071 18 D CA -0.332 53.729 54.000 0.101 0.000 0.832 18 D CB 2.284 43.157 40.800 0.122 0.000 1.086 18 D HN 0.609 nan 8.370 nan 0.000 0.504 19 A N 3.328 126.292 122.820 0.240 0.000 2.208 19 A HA 0.073 4.400 4.320 0.012 0.000 0.209 19 A C 1.795 179.496 177.584 0.196 0.000 1.161 19 A CA 0.305 52.456 52.037 0.190 0.000 0.782 19 A CB 0.207 19.314 19.000 0.179 0.000 0.816 19 A HN 0.475 nan 8.150 nan 0.000 0.477 20 V N -0.547 119.534 119.914 0.279 0.000 2.426 20 V HA -0.074 4.053 4.120 0.012 0.000 0.242 20 V C 2.427 178.627 176.094 0.176 0.000 1.036 20 V CA 1.752 64.190 62.300 0.231 0.000 1.044 20 V CB -0.512 31.505 31.823 0.323 0.000 0.688 20 V HN 0.509 nan 8.190 nan 0.000 0.462 21 R N -0.063 120.550 120.500 0.188 0.000 2.223 21 R HA 0.278 4.625 4.340 0.012 0.000 0.198 21 R C 1.321 177.679 176.300 0.097 0.000 0.984 21 R CA 0.663 56.842 56.100 0.131 0.000 1.018 21 R CB 0.226 30.604 30.300 0.130 0.000 0.945 21 R HN 0.546 nan 8.270 nan 0.000 0.479 22 G N 1.791 110.651 108.800 0.099 0.000 2.326 22 G HA2 -0.259 3.708 3.960 0.012 0.000 0.286 22 G HA3 -0.259 3.708 3.960 0.012 0.000 0.286 22 G C -0.274 174.660 174.900 0.057 0.000 1.096 22 G CA 0.412 45.555 45.100 0.071 0.000 1.003 22 G HN 0.427 nan 8.290 nan 0.000 0.503 23 S N -1.212 114.523 115.700 0.059 0.000 2.596 23 S HA 0.888 5.365 4.470 0.012 0.000 0.270 23 S C -2.962 171.653 174.600 0.025 0.000 1.155 23 S CA -1.198 57.028 58.200 0.043 0.000 0.827 23 S CB 3.083 66.316 63.200 0.054 0.000 1.130 23 S HN 0.269 nan 8.310 nan 0.000 0.467 24 P HA 0.291 nan 4.420 nan 0.000 0.267 24 P C -0.768 176.514 177.300 -0.030 0.000 1.200 24 P CA -0.009 63.079 63.100 -0.019 0.000 0.772 24 P CB 0.172 31.865 31.700 -0.013 0.000 0.855 25 A N 4.210 126.958 122.820 -0.121 0.000 2.316 25 A HA 0.446 4.773 4.320 0.012 0.000 0.311 25 A C 0.324 177.818 177.584 -0.150 0.000 1.339 25 A CA -0.599 51.293 52.037 -0.242 0.000 0.960 25 A CB -0.766 17.817 19.000 -0.694 0.000 1.152 25 A HN 0.436 nan 8.150 nan 0.000 0.547 26 I N 1.989 122.577 120.570 0.031 0.000 2.499 26 I HA 0.232 4.410 4.170 0.012 0.000 0.296 26 I C 0.289 176.445 176.117 0.065 0.000 0.992 26 I CA -0.503 60.815 61.300 0.029 0.000 1.297 26 I CB 0.782 38.805 38.000 0.039 0.000 1.410 26 I HN 0.712 nan 8.210 nan 0.000 0.507 27 N N 1.942 120.652 118.700 0.017 0.000 2.747 27 N HA -0.133 4.615 4.740 0.012 0.000 0.249 27 N C -0.754 174.778 175.510 0.037 0.000 1.107 27 N CA 0.354 53.418 53.050 0.024 0.000 0.707 27 N CB -1.275 37.234 38.487 0.037 0.000 1.054 27 N HN 0.276 nan 8.380 nan 0.000 0.555 28 V N 0.605 120.505 119.914 -0.023 0.000 2.455 28 V HA 0.502 4.629 4.120 0.012 0.000 0.273 28 V C 1.150 177.213 176.094 -0.053 0.000 1.045 28 V CA -0.576 61.688 62.300 -0.061 0.000 0.976 28 V CB 1.291 32.976 31.823 -0.231 0.000 0.993 28 V HN 0.382 nan 8.190 nan 0.000 0.475 29 A N 5.579 128.393 122.820 -0.009 0.000 2.401 29 A HA 0.622 4.949 4.320 0.012 0.000 0.259 29 A C -0.344 177.229 177.584 -0.018 0.000 1.103 29 A CA -0.205 51.823 52.037 -0.015 0.000 0.789 29 A CB 0.475 19.516 19.000 0.068 0.000 1.035 29 A HN 0.717 nan 8.150 nan 0.000 0.491 30 V N 4.501 124.349 119.914 -0.110 0.000 2.577 30 V HA 0.367 4.494 4.120 0.012 0.000 0.303 30 V C -0.588 175.361 176.094 -0.241 0.000 1.042 30 V CA -0.564 61.677 62.300 -0.099 0.000 0.872 30 V CB 1.566 33.320 31.823 -0.115 0.000 0.998 30 V HN 0.959 nan 8.190 nan 0.000 0.423 31 H N 3.002 122.002 119.070 -0.118 0.000 2.489 31 H HA 0.630 5.193 4.556 0.012 0.000 0.343 31 H C -1.086 174.044 175.328 -0.331 0.000 1.086 31 H CA -0.512 55.386 56.048 -0.250 0.000 1.198 31 H CB 2.564 32.202 29.762 -0.207 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.754 124.468 119.914 -0.334 0.000 2.513 32 V HA 0.342 4.469 4.120 0.012 0.000 0.299 32 V C -0.494 175.370 176.094 -0.384 0.000 1.035 32 V CA -0.605 61.597 62.300 -0.163 0.000 0.889 32 V CB 1.065 32.953 31.823 0.108 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.700 122.731 119.950 0.136 0.000 2.561 33 F HA 0.745 5.279 4.527 0.012 0.000 0.321 33 F C 0.163 176.075 175.800 0.187 0.000 1.065 33 F CA -0.819 57.291 58.000 0.184 0.000 0.934 33 F CB 1.940 40.989 39.000 0.081 0.000 1.215 33 F HN 0.308 nan 8.300 nan 0.000 0.471 34 R N 1.773 122.483 120.500 0.351 0.000 2.561 34 R HA 0.359 4.706 4.340 0.012 0.000 0.297 34 R C -1.066 175.242 176.300 0.014 0.000 0.969 34 R CA -0.850 55.191 56.100 -0.099 0.000 0.879 34 R CB 1.502 31.520 30.300 -0.469 0.000 1.178 34 R HN 0.679 nan 8.270 nan 0.000 0.445 35 K N 2.504 122.761 120.400 -0.239 0.000 2.412 35 K HA 0.152 4.479 4.320 0.012 0.000 0.284 35 K C -0.248 176.162 176.600 -0.316 0.000 1.046 35 K CA 0.080 56.052 56.287 -0.525 0.000 0.999 35 K CB 1.039 33.067 32.500 -0.786 0.000 0.941 35 K HN 0.633 nan 8.250 nan 0.000 0.474 36 A N 2.872 125.547 122.820 -0.241 0.000 2.240 36 A HA 0.455 4.782 4.320 0.012 0.000 0.292 36 A C 1.201 178.692 177.584 -0.155 0.000 1.121 36 A CA 0.335 52.284 52.037 -0.147 0.000 0.851 36 A CB 0.500 19.452 19.000 -0.079 0.000 1.167 36 A HN 0.844 nan 8.150 nan 0.000 0.503 37 A N -0.460 122.297 122.820 -0.105 0.000 1.948 37 A HA -0.150 4.178 4.320 0.012 0.000 0.220 37 A C 1.251 178.775 177.584 -0.099 0.000 1.177 37 A CA 2.029 54.010 52.037 -0.093 0.000 0.636 37 A CB -0.595 18.368 19.000 -0.062 0.000 0.815 37 A HN 0.745 nan 8.150 nan 0.000 0.449 38 D N -0.480 119.863 120.400 -0.095 0.000 2.363 38 D HA 0.063 4.711 4.640 0.012 0.000 0.226 38 D C -0.370 175.853 176.300 -0.129 0.000 1.020 38 D CA 0.869 54.814 54.000 -0.092 0.000 0.892 38 D CB -0.045 40.715 40.800 -0.068 0.000 0.900 38 D HN 0.433 nan 8.370 nan 0.000 0.531 39 D N -0.188 120.101 120.400 -0.184 0.000 3.070 39 D HA -0.126 4.521 4.640 0.012 0.000 0.210 39 D C 0.317 176.410 176.300 -0.344 0.000 1.103 39 D CA 1.181 55.024 54.000 -0.261 0.000 0.980 39 D CB -1.880 38.805 40.800 -0.193 0.000 1.100 39 D HN 0.384 nan 8.370 nan 0.000 0.423 40 T N -3.628 110.754 114.554 -0.287 0.000 2.944 40 T HA 0.566 4.923 4.350 0.012 0.000 0.284 40 T C -0.031 174.496 174.700 -0.289 0.000 1.010 40 T CA -0.784 61.159 62.100 -0.262 0.000 1.025 40 T CB 1.270 70.081 68.868 -0.096 0.000 1.079 40 T HN 0.163 nan 8.240 nan 0.000 0.516 41 W N 1.647 122.909 121.300 -0.064 0.000 2.422 41 W HA 0.343 5.011 4.660 0.014 0.000 0.349 41 W C 0.550 177.122 176.519 0.088 0.000 1.062 41 W CA -0.674 56.646 57.345 -0.042 0.000 1.497 41 W CB 0.291 29.625 29.460 -0.209 0.000 1.407 41 W HN 0.581 nan 8.180 nan 0.000 0.393 42 E N 4.419 124.836 120.200 0.360 0.000 2.259 42 E HA 0.173 4.530 4.350 0.012 0.000 0.281 42 E C -2.071 174.797 176.600 0.448 0.000 1.027 42 E CA -1.974 54.620 56.400 0.323 0.000 0.838 42 E CB 0.880 30.687 29.700 0.178 0.000 1.066 42 E HN -0.066 nan 8.360 nan 0.000 0.401 43 P HA -0.107 nan 4.420 nan 0.000 0.264 43 P C -0.679 176.721 177.300 0.166 0.000 1.183 43 P CA 0.584 63.800 63.100 0.194 0.000 0.763 43 P CB 0.289 32.070 31.700 0.136 0.000 0.807 44 F N 3.226 123.122 119.950 -0.089 0.000 2.531 44 F HA 0.591 5.125 4.527 0.011 0.000 0.273 44 F C 0.086 175.859 175.800 -0.046 0.000 0.960 44 F CA 0.608 58.610 58.000 0.004 0.000 1.207 44 F CB 0.400 39.476 39.000 0.128 0.000 1.012 44 F HN 0.395 nan 8.300 nan 0.000 0.738 45 A N -0.264 122.479 122.820 -0.129 0.000 2.586 45 A HA 0.654 4.981 4.320 0.012 0.000 0.291 45 A C -1.185 176.265 177.584 -0.223 0.000 1.062 45 A CA 0.055 51.953 52.037 -0.232 0.000 0.666 45 A CB 0.580 19.428 19.000 -0.253 0.000 1.281 45 A HN 0.587 nan 8.150 nan 0.000 0.421 46 S N -0.755 114.797 115.700 -0.246 0.000 2.588 46 S HA 0.971 5.448 4.470 0.012 0.000 0.269 46 S C -0.204 174.238 174.600 -0.263 0.000 1.157 46 S CA 0.083 58.083 58.200 -0.334 0.000 0.824 46 S CB 1.193 64.073 63.200 -0.532 0.000 1.126 46 S HN 2.692 nan 8.310 nan 0.000 0.464 47 G N 0.386 109.022 108.800 -0.273 0.000 2.427 47 G HA2 0.654 4.621 3.960 0.012 0.000 0.306 47 G HA3 0.654 4.621 3.960 0.012 0.000 0.306 47 G C -2.222 172.581 174.900 -0.162 0.000 1.280 47 G CA -0.613 44.377 45.100 -0.183 0.000 0.837 47 G HN 1.101 nan 8.290 nan 0.000 0.482 48 K N -1.091 119.243 120.400 -0.109 0.000 2.469 48 K HA 0.714 5.041 4.320 0.012 0.000 0.254 48 K C -0.163 176.395 176.600 -0.071 0.000 0.939 48 K CA -0.577 55.659 56.287 -0.085 0.000 0.812 48 K CB 1.906 34.371 32.500 -0.058 0.000 1.301 48 K HN 0.815 nan 8.250 nan 0.000 0.433 49 T N -0.346 114.163 114.554 -0.075 0.000 2.926 49 T HA 0.134 4.492 4.350 0.012 0.000 0.307 49 T C 0.683 175.361 174.700 -0.036 0.000 1.059 49 T CA -0.297 61.761 62.100 -0.069 0.000 1.122 49 T CB 0.720 69.528 68.868 -0.100 0.000 0.972 49 T HN 0.732 nan 8.240 nan 0.000 0.545 50 S N 1.803 117.492 115.700 -0.017 0.000 2.632 50 S HA 0.247 4.725 4.470 0.012 0.000 0.267 50 S C 1.116 175.714 174.600 -0.002 0.000 1.193 50 S CA -0.728 57.471 58.200 -0.000 0.000 1.003 50 S CB 0.238 63.452 63.200 0.024 0.000 1.073 50 S HN 0.797 nan 8.310 nan 0.000 0.553 51 E N 0.560 120.762 120.200 0.004 0.000 2.265 51 E HA -0.106 4.252 4.350 0.012 0.000 0.196 51 E C 1.838 178.441 176.600 0.005 0.000 0.996 51 E CA 1.258 57.661 56.400 0.005 0.000 0.832 51 E CB -0.212 29.491 29.700 0.004 0.000 0.756 51 E HN 0.743 nan 8.360 nan 0.000 0.491 52 S N -1.171 114.534 115.700 0.009 0.000 2.593 52 S HA 0.168 4.645 4.470 0.012 0.000 0.217 52 S C 1.575 176.172 174.600 -0.004 0.000 0.966 52 S CA 0.237 58.444 58.200 0.011 0.000 0.914 52 S CB 0.547 63.766 63.200 0.031 0.000 0.776 52 S HN 0.334 nan 8.310 nan 0.000 0.523 53 G N 0.681 109.468 108.800 -0.021 0.000 2.148 53 G HA2 -0.243 3.724 3.960 0.012 0.000 0.254 53 G HA3 -0.243 3.724 3.960 0.012 0.000 0.254 53 G C -0.284 174.573 174.900 -0.072 0.000 0.981 53 G CA 0.313 45.378 45.100 -0.059 0.000 0.670 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.894 119.282 120.200 -0.040 0.000 2.202 54 E HA 0.671 5.028 4.350 0.012 0.000 0.272 54 E C -0.819 175.719 176.600 -0.103 0.000 0.951 54 E CA -1.074 55.271 56.400 -0.091 0.000 0.813 54 E CB 2.169 31.866 29.700 -0.006 0.000 1.151 54 E HN 0.188 nan 8.360 nan 0.000 0.398 55 L N 2.871 123.950 121.223 -0.239 0.000 2.377 55 L HA 0.362 4.709 4.340 0.012 0.000 0.270 55 L C -1.543 175.142 176.870 -0.308 0.000 0.991 55 L CA -0.295 54.436 54.840 -0.182 0.000 0.851 55 L CB 0.519 42.487 42.059 -0.151 0.000 1.218 55 L HN 0.540 nan 8.230 nan 0.000 0.420 56 H N 2.694 121.724 119.070 -0.066 0.000 2.595 56 H HA 0.741 5.303 4.556 0.010 0.000 0.346 56 H C 0.907 176.191 175.328 -0.072 0.000 1.181 56 H CA -0.002 56.008 56.048 -0.064 0.000 1.242 56 H CB 1.810 31.541 29.762 -0.051 0.000 1.652 56 H HN 0.758 nan 8.280 nan 0.000 0.548 57 G N 0.404 109.240 108.800 0.059 0.000 2.143 57 G HA2 -0.289 3.678 3.960 0.012 0.000 0.248 57 G HA3 -0.289 3.678 3.960 0.012 0.000 0.248 57 G C 0.941 175.806 174.900 -0.059 0.000 0.991 57 G CA 0.536 45.635 45.100 -0.003 0.000 0.689 57 G HN 0.551 nan 8.290 nan 0.000 0.522 58 L N -0.913 120.258 121.223 -0.088 0.000 2.079 58 L HA 0.136 4.484 4.340 0.012 0.000 0.210 58 L C 1.770 178.548 176.870 -0.152 0.000 1.081 58 L CA 2.121 56.885 54.840 -0.126 0.000 0.752 58 L CB -0.125 41.858 42.059 -0.127 0.000 0.896 58 L HN 0.499 nan 8.230 nan 0.000 0.433 59 T N -2.535 111.944 114.554 -0.125 0.000 2.671 59 T HA 0.428 4.785 4.350 0.012 0.000 0.300 59 T C -0.893 173.790 174.700 -0.029 0.000 1.238 59 T CA -0.145 61.894 62.100 -0.101 0.000 1.020 59 T CB 1.643 70.505 68.868 -0.011 0.000 1.503 59 T HN 0.159 nan 8.240 nan 0.000 0.497 60 T N -0.952 113.630 114.554 0.047 0.000 2.930 60 T HA 0.554 4.911 4.350 0.012 0.000 0.290 60 T C 0.842 175.644 174.700 0.171 0.000 1.052 60 T CA -0.627 61.520 62.100 0.078 0.000 1.017 60 T CB 1.656 70.557 68.868 0.055 0.000 1.137 60 T HN 0.633 nan 8.240 nan 0.000 0.511 61 E N 0.312 120.603 120.200 0.151 0.000 2.118 61 E HA -0.177 4.180 4.350 0.012 0.000 0.195 61 E C 1.884 178.593 176.600 0.182 0.000 0.992 61 E CA 1.464 57.976 56.400 0.186 0.000 0.804 61 E CB 0.014 29.789 29.700 0.125 0.000 0.741 61 E HN 0.744 nan 8.360 nan 0.000 0.458 62 E N 0.521 120.804 120.200 0.139 0.000 2.051 62 E HA -0.187 4.170 4.350 0.012 0.000 0.192 62 E C 1.932 178.634 176.600 0.169 0.000 0.991 62 E CA 0.964 57.438 56.400 0.123 0.000 0.799 62 E CB 0.058 29.809 29.700 0.085 0.000 0.748 62 E HN 0.307 nan 8.360 nan 0.000 0.449 63 E N -0.236 120.091 120.200 0.211 0.000 2.230 63 E HA -0.076 4.281 4.350 0.012 0.000 0.192 63 E C 0.349 177.274 176.600 0.541 0.000 0.987 63 E CA -0.044 56.528 56.400 0.285 0.000 0.841 63 E CB 0.099 29.896 29.700 0.161 0.000 0.783 63 E HN 0.066 nan 8.360 nan 0.000 0.481 64 F N 3.224 123.364 119.950 0.316 0.000 2.661 64 F HA 0.078 4.614 4.527 0.014 0.000 0.356 64 F C 0.304 176.197 175.800 0.154 0.000 1.244 64 F CA -1.257 56.904 58.000 0.268 0.000 1.290 64 F CB -0.566 38.524 39.000 0.149 0.000 1.677 64 F HN -0.319 nan 8.300 nan 0.000 0.649 65 V N 0.495 120.493 119.914 0.141 0.000 3.441 65 V HA 0.315 4.442 4.120 0.012 0.000 0.300 65 V C 0.803 176.837 176.094 -0.098 0.000 1.062 65 V CA -1.089 61.221 62.300 0.017 0.000 1.064 65 V CB 0.543 32.411 31.823 0.075 0.000 1.197 65 V HN 0.415 nan 8.190 nan 0.000 0.451 66 E N 0.592 120.746 120.200 -0.075 0.000 2.467 66 E HA 0.415 4.772 4.350 0.012 0.000 0.264 66 E C 0.068 176.627 176.600 -0.068 0.000 1.020 66 E CA 1.298 57.654 56.400 -0.074 0.000 0.945 66 E CB 0.562 30.233 29.700 -0.049 0.000 0.942 66 E HN 1.286 nan 8.360 nan 0.000 0.449 67 G N 2.640 111.397 108.800 -0.072 0.000 2.313 67 G HA2 0.233 4.200 3.960 0.012 0.000 0.296 67 G HA3 0.233 4.200 3.960 0.012 0.000 0.296 67 G C -1.210 173.537 174.900 -0.255 0.000 1.356 67 G CA -0.822 44.128 45.100 -0.251 0.000 0.833 67 G HN 0.464 nan 8.290 nan 0.000 0.552 68 I N 0.925 121.283 120.570 -0.353 0.000 2.315 68 I HA 0.412 4.589 4.170 0.012 0.000 0.291 68 I C -0.784 175.139 176.117 -0.323 0.000 1.006 68 I CA -0.564 60.599 61.300 -0.229 0.000 1.265 68 I CB 0.994 38.917 38.000 -0.128 0.000 1.387 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.035 125.139 120.300 -0.327 0.000 2.446 69 Y HA 0.488 5.045 4.550 0.012 0.000 0.338 69 Y C 0.048 175.740 175.900 -0.346 0.000 1.055 69 Y CA -0.798 57.080 58.100 -0.370 0.000 1.101 69 Y CB 1.812 39.823 38.460 -0.748 0.000 1.221 69 Y HN 0.399 nan 8.280 nan 0.000 0.460 70 K N 1.769 122.098 120.400 -0.118 0.000 2.463 70 K HA 0.663 4.991 4.320 0.012 0.000 0.255 70 K C -2.078 174.517 176.600 -0.007 0.000 0.942 70 K CA -0.558 55.574 56.287 -0.260 0.000 0.814 70 K CB 1.182 33.130 32.500 -0.920 0.000 1.122 70 K HN 0.511 nan 8.250 nan 0.000 0.425 71 V N 4.433 124.390 119.914 0.072 0.000 2.333 71 V HA 0.213 4.340 4.120 0.012 0.000 0.274 71 V C -0.263 175.846 176.094 0.025 0.000 1.028 71 V CA -0.583 61.770 62.300 0.088 0.000 0.851 71 V CB 1.038 32.951 31.823 0.150 0.000 1.000 71 V HN 0.809 nan 8.190 nan 0.000 0.456 72 E N 5.830 126.045 120.200 0.026 0.000 2.109 72 E HA 0.468 4.825 4.350 0.012 0.000 0.278 72 E C -1.080 175.505 176.600 -0.024 0.000 0.954 72 E CA -0.565 55.803 56.400 -0.053 0.000 0.779 72 E CB 1.041 30.704 29.700 -0.062 0.000 1.093 72 E HN 0.654 nan 8.360 nan 0.000 0.401 73 I N 4.200 124.736 120.570 -0.057 0.000 2.339 73 I HA 0.132 4.309 4.170 0.012 0.000 0.290 73 I C -0.357 175.754 176.117 -0.010 0.000 0.994 73 I CA -0.751 60.515 61.300 -0.057 0.000 1.191 73 I CB 1.358 39.282 38.000 -0.126 0.000 1.343 73 I HN 0.409 nan 8.210 nan 0.000 0.458 74 D N 5.331 125.750 120.400 0.032 0.000 2.608 74 D HA 0.020 4.667 4.640 0.012 0.000 0.224 74 D C 1.649 178.000 176.300 0.084 0.000 1.123 74 D CA 0.100 54.156 54.000 0.095 0.000 1.030 74 D CB 0.579 41.451 40.800 0.121 0.000 1.093 74 D HN 0.637 nan 8.370 nan 0.000 0.497 75 T N -1.754 112.849 114.554 0.082 0.000 2.821 75 T HA -0.192 4.165 4.350 0.012 0.000 0.267 75 T C 1.752 176.618 174.700 0.277 0.000 1.046 75 T CA 0.718 62.888 62.100 0.117 0.000 1.139 75 T CB 0.218 69.175 68.868 0.149 0.000 0.871 75 T HN 0.195 nan 8.240 nan 0.000 0.454 76 K N 1.002 121.549 120.400 0.244 0.000 2.026 76 K HA -0.065 4.262 4.320 0.012 0.000 0.208 76 K C 2.575 179.294 176.600 0.198 0.000 1.048 76 K CA 1.471 57.902 56.287 0.240 0.000 0.929 76 K CB -0.340 32.232 32.500 0.120 0.000 0.713 76 K HN 0.339 nan 8.250 nan 0.000 0.439 77 S N 0.081 115.868 115.700 0.144 0.000 2.382 77 S HA -0.177 4.300 4.470 0.012 0.000 0.228 77 S C 1.565 176.218 174.600 0.090 0.000 1.027 77 S CA 1.280 59.543 58.200 0.104 0.000 0.991 77 S CB -0.475 62.781 63.200 0.093 0.000 0.823 77 S HN 0.433 nan 8.310 nan 0.000 0.469 78 Y N 0.882 121.148 120.300 -0.057 0.000 2.114 78 Y HA -0.206 4.349 4.550 0.008 0.000 0.284 78 Y C 1.889 177.687 175.900 -0.170 0.000 1.143 78 Y CA 1.400 59.385 58.100 -0.191 0.000 1.135 78 Y CB -0.646 37.583 38.460 -0.386 0.000 0.980 78 Y HN 0.276 nan 8.280 nan 0.000 0.499 79 W N 0.966 122.275 121.300 0.014 0.000 2.381 79 W HA -0.142 4.525 4.660 0.011 0.000 0.301 79 W C 2.350 178.817 176.519 -0.086 0.000 1.205 79 W CA 1.060 58.362 57.345 -0.072 0.000 1.285 79 W CB -0.164 29.341 29.460 0.075 0.000 1.133 79 W HN -0.145 nan 8.180 nan 0.000 0.521 80 K N 0.203 120.708 120.400 0.174 0.000 2.097 80 K HA -0.101 4.226 4.320 0.012 0.000 0.206 80 K C 2.079 178.693 176.600 0.024 0.000 1.049 80 K CA 1.431 57.773 56.287 0.091 0.000 0.933 80 K CB -0.925 31.623 32.500 0.079 0.000 0.717 80 K HN 0.178 nan 8.250 nan 0.000 0.442 81 A N 1.001 123.805 122.820 -0.027 0.000 2.121 81 A HA -0.050 4.277 4.320 0.012 0.000 0.218 81 A C 1.908 179.440 177.584 -0.086 0.000 1.154 81 A CA 0.927 52.929 52.037 -0.058 0.000 0.679 81 A CB -0.350 18.606 19.000 -0.075 0.000 0.795 81 A HN 0.187 nan 8.150 nan 0.000 0.458 82 L N -1.296 119.858 121.223 -0.115 0.000 2.628 82 L HA 0.266 4.613 4.340 0.012 0.000 0.229 82 L C 1.399 178.274 176.870 0.008 0.000 1.137 82 L CA 0.408 55.197 54.840 -0.086 0.000 0.909 82 L CB -0.019 41.945 42.059 -0.158 0.000 1.137 82 L HN 0.502 nan 8.230 nan 0.000 0.470 83 G N 1.334 110.149 108.800 0.025 0.000 2.198 83 G HA2 -0.265 3.703 3.960 0.012 0.000 0.257 83 G HA3 -0.265 3.703 3.960 0.012 0.000 0.257 83 G C -0.054 174.887 174.900 0.068 0.000 1.042 83 G CA -0.029 45.096 45.100 0.042 0.000 0.791 83 G HN 0.314 nan 8.290 nan 0.000 0.502 84 I N 0.366 121.003 120.570 0.111 0.000 2.509 84 I HA 0.405 4.583 4.170 0.012 0.000 0.293 84 I C 0.122 176.308 176.117 0.116 0.000 1.020 84 I CA -0.851 60.523 61.300 0.123 0.000 1.088 84 I CB 2.251 40.371 38.000 0.200 0.000 1.267 84 I HN 0.031 nan 8.210 nan 0.000 0.430 85 S N 7.090 122.830 115.700 0.067 0.000 2.415 85 S HA 0.372 4.849 4.470 0.012 0.000 0.313 85 S C -2.070 172.528 174.600 -0.004 0.000 1.067 85 S CA -0.970 57.259 58.200 0.047 0.000 1.099 85 S CB 0.202 63.429 63.200 0.046 0.000 0.991 85 S HN 0.445 nan 8.310 nan 0.000 0.491 86 P HA 0.390 nan 4.420 nan 0.000 0.287 86 P C 0.526 177.637 177.300 -0.314 0.000 1.296 86 P CA -0.788 62.188 63.100 -0.207 0.000 0.811 86 P CB 0.783 32.434 31.700 -0.082 0.000 1.211 87 F N 0.042 119.549 119.950 -0.738 0.000 2.147 87 F HA 0.047 4.580 4.527 0.011 0.000 0.291 87 F C 1.072 176.584 175.800 -0.480 0.000 1.093 87 F CA 1.032 58.539 58.000 -0.822 0.000 1.263 87 F CB -0.703 37.574 39.000 -1.205 0.000 1.036 87 F HN 0.276 nan 8.300 nan 0.000 0.481 88 H N 0.221 119.238 119.070 -0.088 0.000 2.551 88 H HA 0.161 4.724 4.556 0.011 0.000 0.358 88 H C 1.259 176.498 175.328 -0.148 0.000 1.151 88 H CA -0.120 55.870 56.048 -0.096 0.000 1.374 88 H CB 0.673 30.551 29.762 0.194 0.000 1.473 88 H HN 0.034 nan 8.280 nan 0.000 0.574 89 E N 1.163 121.273 120.200 -0.150 0.000 2.072 89 E HA -0.048 4.309 4.350 0.012 0.000 0.190 89 E C 0.331 176.819 176.600 -0.186 0.000 0.982 89 E CA 1.161 57.401 56.400 -0.268 0.000 0.803 89 E CB 0.195 29.576 29.700 -0.532 0.000 0.755 89 E HN 0.764 nan 8.360 nan 0.000 0.453 90 H N -3.142 115.962 119.070 0.056 0.000 2.887 90 H HA 0.657 5.219 4.556 0.011 0.000 0.290 90 H C -1.328 173.924 175.328 -0.125 0.000 1.429 90 H CA -0.907 55.130 56.048 -0.019 0.000 1.137 90 H CB 0.984 30.729 29.762 -0.028 0.000 1.824 90 H HN -0.032 nan 8.280 nan 0.000 0.520 91 A N 1.048 123.816 122.820 -0.088 0.000 2.304 91 A HA 0.443 4.771 4.320 0.012 0.000 0.314 91 A C -0.625 176.894 177.584 -0.108 0.000 1.187 91 A CA -0.684 51.099 52.037 -0.423 0.000 0.810 91 A CB 0.900 19.283 19.000 -1.030 0.000 1.183 91 A HN 0.587 nan 8.150 nan 0.000 0.487 92 E N 1.509 121.724 120.200 0.026 0.000 2.158 92 E HA 0.493 4.850 4.350 0.012 0.000 0.271 92 E C -1.254 175.384 176.600 0.064 0.000 0.911 92 E CA -0.688 55.721 56.400 0.016 0.000 0.767 92 E CB 2.296 32.004 29.700 0.012 0.000 1.120 92 E HN 0.357 nan 8.360 nan 0.000 0.405 93 V N 3.845 123.803 119.914 0.074 0.000 2.378 93 V HA 0.284 4.411 4.120 0.012 0.000 0.288 93 V C -0.369 175.876 176.094 0.252 0.000 1.016 93 V CA -0.776 61.624 62.300 0.167 0.000 0.840 93 V CB 1.502 33.423 31.823 0.164 0.000 0.994 93 V HN 0.408 nan 8.190 nan 0.000 0.431 94 V N 6.677 126.744 119.914 0.255 0.000 2.448 94 V HA 0.743 4.870 4.120 0.012 0.000 0.295 94 V C -0.575 175.732 176.094 0.354 0.000 1.025 94 V CA -0.549 61.881 62.300 0.216 0.000 0.859 94 V CB 1.275 33.186 31.823 0.147 0.000 0.988 94 V HN 0.827 nan 8.190 nan 0.000 0.431 95 F N 0.867 120.893 119.950 0.127 0.000 2.678 95 F HA 0.688 5.222 4.527 0.012 0.000 0.308 95 F C -0.393 175.471 175.800 0.107 0.000 1.118 95 F CA -0.913 57.148 58.000 0.101 0.000 0.959 95 F CB 1.064 40.103 39.000 0.066 0.000 1.305 95 F HN 0.245 nan 8.300 nan 0.000 0.443 96 T N 2.342 117.006 114.554 0.183 0.000 2.851 96 T HA 0.669 5.026 4.350 0.012 0.000 0.298 96 T C -0.082 174.715 174.700 0.162 0.000 0.977 96 T CA 0.223 62.377 62.100 0.091 0.000 1.126 96 T CB 0.880 69.799 68.868 0.084 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.529 97 A N 3.452 126.282 122.820 0.016 0.000 2.374 97 A HA 0.686 5.013 4.320 0.012 0.000 0.317 97 A C 0.532 178.061 177.584 -0.091 0.000 1.094 97 A CA -0.892 51.068 52.037 -0.128 0.000 0.765 97 A CB 0.581 19.201 19.000 -0.634 0.000 1.268 97 A HN 0.825 nan 8.150 nan 0.000 0.438 98 N N 0.581 119.319 118.700 0.063 0.000 2.741 98 N HA -0.180 4.567 4.740 0.012 0.000 0.250 98 N C 0.124 175.644 175.510 0.017 0.000 1.115 98 N CA 1.333 54.396 53.050 0.021 0.000 0.724 98 N CB -0.661 37.735 38.487 -0.151 0.000 1.090 98 N HN 0.836 nan 8.380 nan 0.000 0.558 99 D N -0.046 120.382 120.400 0.047 0.000 2.317 99 D HA 0.101 4.749 4.640 0.012 0.000 0.211 99 D C 0.260 176.579 176.300 0.032 0.000 0.966 99 D CA 0.877 54.895 54.000 0.030 0.000 0.876 99 D CB 0.156 40.978 40.800 0.037 0.000 0.927 99 D HN 0.262 nan 8.370 nan 0.000 0.519 100 S N -0.186 115.541 115.700 0.045 0.000 2.581 100 S HA 0.577 5.054 4.470 0.012 0.000 0.245 100 S C 0.287 174.905 174.600 0.029 0.000 1.115 100 S CA -0.075 58.144 58.200 0.033 0.000 1.093 100 S CB 0.770 63.990 63.200 0.034 0.000 0.853 100 S HN 0.468 nan 8.310 nan 0.000 0.479 101 G N 3.025 111.841 108.800 0.028 0.000 2.712 101 G HA2 -0.119 3.848 3.960 0.012 0.000 0.683 101 G HA3 -0.119 3.848 3.960 0.012 0.000 0.683 101 G C -3.360 171.563 174.900 0.039 0.000 1.320 101 G CA -1.299 43.816 45.100 0.026 0.000 0.847 101 G HN 0.166 nan 8.290 nan 0.000 0.553 102 P HA 0.364 nan 4.420 nan 0.000 0.268 102 P C -0.313 177.023 177.300 0.060 0.000 1.204 102 P CA 0.195 63.338 63.100 0.071 0.000 0.768 102 P CB 0.789 32.535 31.700 0.076 0.000 0.842 103 R N 2.663 123.219 120.500 0.094 0.000 2.912 103 R HA 0.508 4.855 4.340 0.012 0.000 0.262 103 R C 0.233 176.498 176.300 -0.057 0.000 1.057 103 R CA -1.109 54.935 56.100 -0.092 0.000 0.981 103 R CB 1.691 31.763 30.300 -0.380 0.000 1.201 103 R HN 0.482 nan 8.270 nan 0.000 0.484 104 R N 0.941 121.327 120.500 -0.190 0.000 2.294 104 R HA 0.385 4.732 4.340 0.012 0.000 0.319 104 R C -0.904 175.235 176.300 -0.268 0.000 0.984 104 R CA -0.336 55.718 56.100 -0.076 0.000 0.861 104 R CB 0.913 31.189 30.300 -0.039 0.000 1.104 104 R HN 0.429 nan 8.270 nan 0.000 0.451 105 Y N 0.620 120.949 120.300 0.048 0.000 2.328 105 Y HA 0.282 4.839 4.550 0.011 0.000 0.336 105 Y C 0.187 176.038 175.900 -0.082 0.000 0.960 105 Y CA -0.693 57.393 58.100 -0.022 0.000 1.134 105 Y CB 2.323 40.790 38.460 0.011 0.000 1.166 105 Y HN 0.420 nan 8.280 nan 0.000 0.464 106 T N 5.384 119.945 114.554 0.012 0.000 2.758 106 T HA 0.473 4.830 4.350 0.012 0.000 0.285 106 T C -0.393 174.269 174.700 -0.064 0.000 0.981 106 T CA -0.488 61.588 62.100 -0.039 0.000 0.965 106 T CB 0.296 69.132 68.868 -0.052 0.000 0.927 106 T HN 0.252 nan 8.240 nan 0.000 0.448 107 I N 3.480 124.000 120.570 -0.083 0.000 2.330 107 I HA 0.595 4.772 4.170 0.012 0.000 0.289 107 I C 0.387 176.458 176.117 -0.076 0.000 1.001 107 I CA -0.976 60.265 61.300 -0.099 0.000 1.193 107 I CB 0.551 38.495 38.000 -0.094 0.000 1.345 107 I HN 0.649 nan 8.210 nan 0.000 0.461 108 A N 5.428 128.213 122.820 -0.059 0.000 2.355 108 A HA 0.976 5.303 4.320 0.012 0.000 0.324 108 A C -0.611 176.957 177.584 -0.026 0.000 1.117 108 A CA -0.526 51.482 52.037 -0.049 0.000 0.785 108 A CB 1.760 20.738 19.000 -0.038 0.000 1.254 108 A HN 0.812 nan 8.150 nan 0.000 0.453 109 A N 0.807 123.607 122.820 -0.032 0.000 2.486 109 A HA 0.678 5.005 4.320 0.012 0.000 0.300 109 A C -1.573 176.014 177.584 0.005 0.000 1.048 109 A CA -0.392 51.645 52.037 -0.001 0.000 0.696 109 A CB 1.348 20.318 19.000 -0.050 0.000 1.278 109 A HN 1.739 nan 8.150 nan 0.000 0.405 110 L N 2.917 124.182 121.223 0.071 0.000 2.319 110 L HA 0.713 5.060 4.340 0.012 0.000 0.281 110 L C -1.385 175.586 176.870 0.169 0.000 1.005 110 L CA -0.251 54.641 54.840 0.086 0.000 0.828 110 L CB 0.980 43.088 42.059 0.081 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.415 111 L N 4.287 125.626 121.223 0.192 0.000 2.317 111 L HA 0.720 5.068 4.340 0.012 0.000 0.281 111 L C -0.068 177.148 176.870 0.576 0.000 1.024 111 L CA -0.402 54.666 54.840 0.380 0.000 0.810 111 L CB 1.771 44.012 42.059 0.302 0.000 1.240 111 L HN 0.629 nan 8.230 nan 0.000 0.427 112 S N 1.662 117.687 115.700 0.540 0.000 2.599 112 S HA 0.442 4.920 4.470 0.012 0.000 0.287 112 S C -2.091 172.490 174.600 -0.032 0.000 1.105 112 S CA -0.974 57.402 58.200 0.294 0.000 0.899 112 S CB 2.386 65.686 63.200 0.167 0.000 1.100 112 S HN 0.363 nan 8.310 nan 0.000 0.482 113 P HA -0.049 nan 4.420 nan 0.000 0.218 113 P C 0.026 177.251 177.300 -0.125 0.000 1.148 113 P CA 1.338 64.005 63.100 -0.721 0.000 0.822 113 P CB 0.056 31.432 31.700 -0.540 0.000 0.784 114 Y N -2.052 118.209 120.300 -0.065 0.000 2.612 114 Y HA 0.460 5.016 4.550 0.010 0.000 0.250 114 Y C 0.656 176.655 175.900 0.165 0.000 1.175 114 Y CA -0.123 57.988 58.100 0.018 0.000 1.205 114 Y CB 0.604 38.978 38.460 -0.145 0.000 1.201 114 Y HN -0.184 nan 8.280 nan 0.000 0.532 115 S N -0.054 115.853 115.700 0.346 0.000 2.547 115 S HA 0.653 5.130 4.470 0.012 0.000 0.270 115 S C -1.833 172.915 174.600 0.247 0.000 1.150 115 S CA -0.506 57.831 58.200 0.228 0.000 0.850 115 S CB 0.797 64.061 63.200 0.107 0.000 1.118 115 S HN 0.178 nan 8.310 nan 0.000 0.461 116 Y N -0.378 119.947 120.300 0.041 0.000 2.597 116 Y HA 0.851 5.408 4.550 0.012 0.000 0.340 116 Y C -0.738 175.170 175.900 0.014 0.000 1.097 116 Y CA -0.951 57.170 58.100 0.035 0.000 1.037 116 Y CB 1.009 39.472 38.460 0.005 0.000 1.305 116 Y HN 0.436 nan 8.280 nan 0.000 0.463 117 S N 0.913 116.724 115.700 0.184 0.000 2.532 117 S HA 0.756 5.234 4.470 0.012 0.000 0.301 117 S C -0.969 173.740 174.600 0.181 0.000 1.083 117 S CA -0.732 57.534 58.200 0.109 0.000 1.025 117 S CB 1.865 65.103 63.200 0.063 0.000 1.056 117 S HN 0.817 nan 8.310 nan 0.000 0.494 118 T N 0.963 115.598 114.554 0.135 0.000 2.912 118 T HA 0.689 5.046 4.350 0.012 0.000 0.299 118 T C -0.991 173.738 174.700 0.049 0.000 1.052 118 T CA -0.291 61.871 62.100 0.103 0.000 0.996 118 T CB 1.804 70.756 68.868 0.139 0.000 1.070 118 T HN 0.569 nan 8.240 nan 0.000 0.465 119 T N 1.599 116.163 114.554 0.016 0.000 2.865 119 T HA 0.815 5.172 4.350 0.012 0.000 0.294 119 T C -1.507 173.171 174.700 -0.036 0.000 1.119 119 T CA -0.278 61.819 62.100 -0.005 0.000 1.007 119 T CB 1.402 70.268 68.868 -0.003 0.000 1.225 119 T HN 0.961 nan 8.240 nan 0.000 0.515 120 A N 1.731 124.522 122.820 -0.047 0.000 2.365 120 A HA 0.782 5.110 4.320 0.012 0.000 0.318 120 A C -1.155 176.397 177.584 -0.053 0.000 1.091 120 A CA -0.537 51.456 52.037 -0.074 0.000 0.763 120 A CB 1.509 20.445 19.000 -0.107 0.000 1.248 120 A HN 0.689 nan 8.150 nan 0.000 0.442 121 V N 2.817 122.696 119.914 -0.058 0.000 2.378 121 V HA 0.453 4.581 4.120 0.012 0.000 0.288 121 V C -0.570 175.465 176.094 -0.098 0.000 1.016 121 V CA -0.427 61.836 62.300 -0.062 0.000 0.840 121 V CB 1.319 33.112 31.823 -0.050 0.000 0.994 121 V HN 0.642 nan 8.190 nan 0.000 0.431 122 V N 4.630 124.467 119.914 -0.128 0.000 2.409 122 V HA 0.698 4.825 4.120 0.012 0.000 0.291 122 V C 0.227 176.204 176.094 -0.196 0.000 1.020 122 V CA -0.337 61.812 62.300 -0.252 0.000 0.848 122 V CB 2.043 33.705 31.823 -0.268 0.000 0.990 122 V HN 0.996 nan 8.190 nan 0.000 0.430 123 T N 1.233 115.659 114.554 -0.214 0.000 2.916 123 T HA 0.570 4.928 4.350 0.012 0.000 0.292 123 T C -0.503 174.118 174.700 -0.131 0.000 1.055 123 T CA -0.763 61.258 62.100 -0.131 0.000 1.009 123 T CB 2.136 70.952 68.868 -0.086 0.000 1.118 123 T HN 0.568 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.652 118.700 -0.080 0.000 1.763 124 N HA 0.000 4.747 4.740 0.012 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667